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2,4,8,10-Tetraoxa-3,9-Dithiaspiro[5.5]Undecane, 3,9-Dioxide
CAS: 3670-93-7 | C5H8O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3670-93-7
Molecular Formula:
C5H8O6S2
Molecular Mass:
228.25 g/mol
Names and Synonyms:
2,4,8,10-Tetraoxa-3,9-Dithiaspiro[5.5]Undecane, 3,9-Dioxide
2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane, 3,9-dioxide
Pentaerythritol, cyclic disulfite
Neopentanetetrayl sulfite
Pentaerythritol disulfite
NSC 25619
T 0400-1511
2,4,8,10-Tetraoxa-3λ4,9λ4-dithiaspiro[5.5]undecane-3,9-dione
Identifiers:
SMILES:
O=S1OCC2(CO1)COS(=O)OC2
InChI:
InChI=1S/C5H8O6S2/c6-12-8-1-5(2-9-12)3-10-13(7)11-4-5/h1-4H2
Key Properties
Melting Point
151 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999996 g/mol | RDKit | |
| 227.976229976 g/mol | RDKit | |
| Canonical SMILES | O=S1OCC2(CO1)COS(=O)OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O6S2/c6-12-8-1-5(2-9-12)3-10-13(7)11-4-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UCFQFMBCPHTKRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | 2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane, 3,9-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | -0.7761999999999998 | RDKit |
| Molar Refractivity | 42.52580000000002 | RDKit |
